%chk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq

Optimization Bromopropylate CONF3 water

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Br   5.2779601032  -1.9745218776   0.1216552156
Br  -5.2094612848  -1.4817276281   0.7553412731
O    0.3595830474   2.5833320533   0.4556782212
O    0.1270210413   1.0622641741  -2.7193027033
O   -0.4781024165   3.3546620946  -1.4740810681
C    0.0665622422   1.0242392595  -1.3183328984
C    1.3250099538   0.2986082932  -0.8740343825
C   -1.2194154195   0.3674845741  -0.8088646208
C   -0.0262343866   2.4675892840  -0.7902783790
C    0.0974937169   3.8183607501   1.1801918264
C    1.3101446335  -1.0634753531  -0.6025423994
C   -1.4002304480   0.1058885031   0.5485310081
C    2.5476445565   0.9656262813  -0.8642076862
C   -2.2495321394   0.0617945917  -1.6883048287
C    2.4793562661  -1.7491949710  -0.3035887763
C   -2.5800210941  -0.4454437538   1.0182342030
C    3.7236123429   0.2995603884  -0.5620357950
C   -3.4401503246  -0.4886955751  -1.2322660574
C   -1.2972096493   3.7487930815   1.7655033386
C    1.1768663920   3.9340690649   2.2306325648
C    3.6792087725  -1.0586077583  -0.2826620781
C   -3.5966077629  -0.7373867983   0.1202364139
H    0.1750000385   4.6549285295   0.4843053398
H    0.3830492911  -1.6203335065  -0.6241242608
H   -0.6152323671   0.3143700056   1.2625882581
H    2.6088726929   2.0212785884  -1.0980575291
H   -2.1451287260   0.2417932569  -2.7490488854
H   -0.4629698120   1.7590471359  -3.0403060195
H    2.4355286617  -2.8099107201  -0.0967283894
H   -2.6913450194  -0.6417364286   2.0759070433
H    4.6577256465   0.8446304911  -0.5514698797
H   -4.2257582692  -0.7149388645  -1.9404801807
H   -1.3824154150   2.9344545841   2.4865037056
H   -1.5180817896   4.6815636132   2.2844039831
H   -2.0577709573   3.6126779271   0.9960631072
H    2.1698344538   3.9685707283   1.7822340473
H    1.1402876303   3.1053651448   2.9389480919
H    1.0341535151   4.8586709097   2.7893658671

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx

Wavefunction Bromopropylate CONF3 water

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opt-b3lyp-pople.wfx

--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10)

Electronic spectrum Bromopropylate CONF3 water

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--Link1--
%oldchk=opt-b3lyp-pople.chk
#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read

Single Point Bromopropylate CONF3 water

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